GENERAL INFO

Title: 000102913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -542.787687301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9588 -2.1777 1.2748 3.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4512 -78.4958 -74.5532 -2.8900 2.7439 1.1123

JOB |

Energies

Energy Value Units
SCF Done: -542.787650695 Eh
Zero-point correction 0.284826 Eh
Thermal correction to Energy 0.298572 Eh
Thermal correction to Enthalpy 0.299516 Eh
Thermal correction to Gibbs Free Energy 0.245492 Eh
Sum of electronic and zero-point Energies -542.502825 Eh
Sum of electronic and thermal Energies -542.489078 Eh
Sum of electronic and thermal Enthalpies -542.488134 Eh
Sum of electronic and thermal Free Energies -542.542159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8749 2.1548 1.4310 3.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1554 -78.6882 -74.8275 -2.5506 -2.8846 -1.5899

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